ACCESSION: MSBNK-LCSB-LU021155
RECORD_TITLE: Zearalenone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 211
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4889
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4888
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Zearalenone
CH$NAME: (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.1467
CH$SMILES: C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
CH$LINK: CAS
17924-92-4
CH$LINK: CHEBI
10106
CH$LINK: KEGG
C09981
CH$LINK: LIPIDMAPS
LMPK04000016
CH$LINK: PUBCHEM
CID:5281576
CH$LINK: INCHIKEY
MBMQEIFVQACCCH-QBODLPLBSA-N
CH$LINK: CHEMSPIDER
4444897
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.846 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 317.1395
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40276178.25195
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-001i-2900000000-f71bf22cae6535f6eabc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.19
63.024 C5H3- 1 63.024 0.19
65.0033 C4HO- 1 65.0033 0.39
65.0397 C5H5- 1 65.0397 0.61
67.0189 C4H3O- 1 67.0189 -0.09
68.9982 C3HO2- 1 68.9982 0.55
69.0346 C4H5O- 1 69.0346 0.31
71.0503 C4H7O- 1 71.0502 1.41
77.0397 C6H5- 1 77.0397 0.62
79.0555 C6H7- 1 79.0553 1.78
81.0346 C5H5O- 1 81.0346 0.4
83.0503 C5H7O- 1 83.0502 0.3
85.066 C5H9O- 1 85.0659 1.44
89.0397 C7H5- 1 89.0397 0.54
91.0191 C6H3O- 1 91.0189 1.32
91.0554 C7H7- 1 91.0553 0.88
93.0347 C6H5O- 1 93.0346 0.67
95.0503 C6H7O- 1 95.0502 0.35
97.0658 C6H9O- 1 97.0659 -0.85
101.0396 C8H5- 1 101.0397 -0.33
102.0476 C8H6- 1 102.0475 0.72
103.0554 C8H7- 1 103.0553 0.8
104.0268 C7H4O- 1 104.0268 0.28
105.0346 C7H5O- 1 105.0346 0.22
105.071 C8H9- 1 105.071 0.58
106.0423 C7H6O- 1 106.0424 -0.93
107.0503 C7H7O- 1 107.0502 0.46
109.0659 C7H9O- 1 109.0659 0.51
111.0817 C7H11O- 1 111.0815 1.32
113.0609 C6H9O2- 1 113.0608 0.57
115.0554 C9H7- 1 115.0553 0.46
117.0347 C8H5O- 1 117.0346 0.79
117.0709 C9H9- 1 117.071 -0.65
119.0503 C8H7O- 1 119.0502 0.21
121.0295 C7H5O2- 1 121.0295 0.15
121.066 C8H9O- 1 121.0659 0.96
123.0453 C7H7O2- 1 123.0452 0.95
123.0819 C8H11O- 1 123.0815 3.18
129.0345 C9H5O- 1 129.0346 -0.37
129.0709 C10H9- 1 129.071 -0.55
129.0921 C7H13O2- 1 129.0921 0.31
130.0424 C9H6O- 1 130.0424 0.25
131.0503 C9H7O- 1 131.0502 0.27
132.0217 C8H4O2- 1 132.0217 0.13
133.0295 C8H5O2- 1 133.0295 0.27
133.0659 C9H9O- 1 133.0659 -0.03
135.0452 C8H7O2- 1 135.0452 0.31
135.0817 C9H11O- 1 135.0815 1.15
136.053 C8H8O2- 1 136.053 0
137.0607 C8H9O2- 1 137.0608 -0.54
141.0347 C10H5O- 1 141.0346 0.89
141.071 C11H9- 1 141.071 -0.03
143.0503 C10H7O- 1 143.0502 0.39
144.0581 C10H8O- 1 144.0581 0.51
145.0296 C9H5O2- 1 145.0295 0.37
146.0374 C9H6O2- 1 146.0373 0.39
147.0452 C9H7O2- 1 147.0452 0.3
147.0816 C10H11O- 1 147.0815 0.45
149.0244 C8H5O3- 1 149.0244 -0.33
149.0607 C9H9O2- 1 149.0608 -0.89
151.0766 C9H11O2- 1 151.0765 1.17
157.0659 C11H9O- 1 157.0659 0.39
158.0374 C10H6O2- 1 158.0373 0.26
159.0452 C10H7O2- 1 159.0452 0.08
159.0814 C11H11O- 1 159.0815 -0.74
160.0166 C9H4O3- 1 160.0166 0.34
161.0246 C9H5O3- 1 161.0244 1.31
161.0609 C10H9O2- 1 161.0608 0.68
163.0401 C9H7O3- 1 163.0401 -0.08
164.0478 C9H8O3- 1 164.0479 -0.72
171.0818 C12H11O- 1 171.0815 1.37
173.0243 C10H5O3- 1 173.0244 -0.45
173.0608 C11H9O2- 1 173.0608 -0.05
174.0323 C10H6O3- 1 174.0322 0.28
175.0401 C10H7O3- 1 175.0401 0.03
175.0765 C11H11O2- 1 175.0765 0.33
185.0608 C12H9O2- 1 185.0608 -0.1
187.0402 C11H7O3- 1 187.0401 0.55
188.048 C11H8O3- 1 188.0479 0.56
193.0867 C11H13O3- 1 193.087 -1.43
199.0765 C13H11O2- 1 199.0765 0.11
201.0558 C12H9O3- 1 201.0557 0.33
203.0723 C12H11O3- 1 203.0714 4.41
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
57.0346 1096108.4 750
63.024 185520 126
65.0033 218607.4 149
65.0397 125423.2 85
67.0189 24017.6 16
68.9982 22328.8 15
69.0346 62145.2 42
71.0503 6357.6 4
77.0397 8760.8 5
79.0555 31384.2 21
81.0346 80556.2 55
83.0503 35984.2 24
85.066 36410.4 24
89.0397 157012.4 107
91.0191 21510.6 14
91.0554 119319.5 81
93.0347 71054.5 48
95.0503 61038.3 41
97.0658 6600.1 4
101.0396 20241.2 13
102.0476 317195.5 217
103.0554 383880.8 262
104.0268 10219.8 6
105.0346 89103.9 60
105.071 23018.2 15
106.0423 5436.7 3
107.0503 222314.1 152
109.0659 13483 9
111.0817 24703 16
113.0609 5141.8 3
115.0554 111963.1 76
117.0347 78031.1 53
117.0709 16640.6 11
119.0503 373580.9 255
121.0295 19772.6 13
121.066 30130.4 20
123.0453 29881.2 20
123.0819 5342.5 3
129.0345 9367.1 6
129.0709 21715 14
129.0921 32323.2 22
130.0424 1460013 999
131.0503 1381836.9 945
132.0217 907323.2 620
133.0295 216683.2 148
133.0659 67918.2 46
135.0452 12173.1 8
135.0817 10853.7 7
136.053 6581.4 4
137.0607 48478 33
141.0347 8028.9 5
141.071 8758.1 5
143.0503 261906.3 179
144.0581 16512.3 11
145.0296 286412.8 195
146.0374 148760.9 101
147.0452 298339.8 204
147.0816 18442.1 12
149.0244 14660.8 10
149.0607 34129.4 23
151.0766 11809.7 8
157.0659 44085.8 30
158.0374 21340.1 14
159.0452 149997.3 102
159.0814 47583.8 32
160.0166 703137.2 481
161.0246 48213.2 32
161.0609 28828.8 19
163.0401 20702.4 14
164.0478 6022.1 4
171.0818 5517 3
173.0243 17565.1 12
173.0608 20377.4 13
174.0323 78790.9 53
175.0401 151134.8 103
175.0765 19575.7 13
185.0608 16758.7 11
187.0402 192395.2 131
188.048 7810.3 5
193.0867 7630.3 5
199.0765 13685.6 9
201.0558 26981.2 18
203.0723 5643.5 3
//
